Information card for entry 2311575

Structure parameters

• Chemical name: (2<i>E</i>)-3-(3-Chlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Formula: C17 H15 Cl O3
• Calculated formula: C17 H15 Cl O3
• SMILES: Clc1cccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c1
• Title of publication: Crystal structure and Hirshfeld surface analysis of (2<i>E</i>)-3-(3-chloro-phen-yl)-1-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one.
• Authors of publication: Sheshadri, S. N.; Atioğlu, Zeliha; Akkurt, Mehmet; Chidan Kumar, C. S.; Quah, Ching Kheng; Siddaraju, B. P.; Veeraiah, M. K.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 7
• Pages of publication: 935 - 938
• a: 9.0491 ± 0.0004 Å
• b: 8.3257 ± 0.0004 Å
• c: 20.2857 ± 0.0009 Å
• α: 90°
• β: 99.484 ± 0.001°
• γ: 90°
• Cell volume: 1507.44 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No